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Fedratinib

E3L052919
Internal ID: BDB052919
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB052919/BDB052919.sdf
Basic Properties
Compound ID
E3L052919
Internal ID
BDB052919
Molecular formula
C27H36N6O3S
Molecular weight
524.691000
Exact mass
524.256960
XLogP
4.8236
TPSA
108.4800
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 220.00000000 nM
5 activity record(s) imported
InChIKey
JOOXLOJCABQBSG-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
Aliases
BDBM50332294 (preferred) Fedratinib (source_name) BDBM50332294 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332294 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332294 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332294 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332294 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332294 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50332294 Open - 10.1038/nbt.1990 PMID: 22037378
PubChem CID16722836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052919/BDB052919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052919/BDB052919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052919/BDB052919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052919/BDB052919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052919/BDB052919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50332294 Kd 4400 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50332294 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50332294 Kd 220 nM Moderate DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50332294 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50332294 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1